2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C15H19N3S — CID 759823

IUPAC2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C15H19N3S/c16-10-13-12-6-2-3-7-14(12)19-15(13)17-11-18-8-4-1-5-9-18/h11H,1-9H2
InChIKeyKQIJSTMZLAWNOG-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.64
Rot. Bonds2

About 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 759823) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID759823
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C15H19N3S/c16-10-13-12-6-2-3-7-14(12)19-15(13)17-11-18-8-4-1-5-9-18/h11H,1-9H2
InChIKeyKQIJSTMZLAWNOG-UHFFFAOYSA-N
XLogP3.64
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 759823) is 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=CN2CCCCC2)sc2c1CCCC2.
What is the InChIKey of 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KQIJSTMZLAWNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c16-10-13-12-6-2-3-7-14(12)19-15(13)17-11-18-8-4-1-5-9-18/h11H,1-9H2.
What are the key properties of 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 759823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).